(2S)-1-butyl-3-[(E)-(4-methoxyphenyl)methylideneamino]-1',3'-di(propan-2-yl)spiro[benzimidazole-2,5'-imidazolidine]-2',4'-dithione

C27H35N5OS2 — CID 139091867

IUPAC(2S)-1-butyl-3-[(E)-(4-methoxyphenyl)methylideneamino]-1',3'-di(propan-2-yl)spiro[benzimidazole-2,5'-imidazolidine]-2',4'-dithione
SMILESCCCCN1c2ccccc2N(/N=C/c2ccc(OC)cc2)[C@@]12C(=S)N(C(C)C)C(=S)N2C(C)C
InChIInChI=1S/C27H35N5OS2/c1-7-8-17-29-23-11-9-10-12-24(23)32(28-18-21-13-15-22(33-6)16-14-21)27(29)25(34)30(19(2)3)26(35)31(27)20(4)5/h9-16,18-20H,7-8,17H2,1-6H3/b28-18+/t27-/m0/s1
InChIKeyCLQSTHYMMCGOLA-JXXQQCOQSA-N
MW509.75 g/mol
LogP5.86
Rot. Bonds8

About (2S)-1-butyl-3-[(E)-(4-methoxyphenyl)methylideneamino]-1',3'-di(propan-2-yl)spiro[benzimidazole-2,5'-imidazolidine]-2',4'-dithione

(2S)-1-butyl-3-[(E)-(4-methoxyphenyl)methylideneamino]-1',3'-di(propan-2-yl)spiro[benzimidazole-2,5'-imidazolidine]-2',4'-dithione (PubChem CID 139091867) has the molecular formula C27H35N5OS2 and a molecular weight of 509.75 g/mol. Its IUPAC name is (2S)-1-butyl-3-[(E)-(4-methoxyphenyl)methylideneamino]-1',3'-di(propan-2-yl)spiro[benzimidazole-2,5'-imidazolidine]-2',4'-dithione.

Molecular Properties

Compound Name(2S)-1-butyl-3-[(E)-(4-methoxyphenyl)methylideneamino]-1',3'-di(propan-2-yl)spiro[benzimidazole-2,5'-imidazolidine]-2',4'-dithione
PubChem CID139091867
Molecular FormulaC27H35N5OS2
Molecular Weight509.75 g/mol
Exact Mass509.23
IUPAC Name(2S)-1-butyl-3-[(E)-(4-methoxyphenyl)methylideneamino]-1',3'-di(propan-2-yl)spiro[benzimidazole-2,5'-imidazolidine]-2',4'-dithione
SMILESCCCCN1c2ccccc2N(/N=C/c2ccc(OC)cc2)[C@@]12C(=S)N(C(C)C)C(=S)N2C(C)C
InChIInChI=1S/C27H35N5OS2/c1-7-8-17-29-23-11-9-10-12-24(23)32(28-18-21-13-15-22(33-6)16-14-21)27(29)25(34)30(19(2)3)26(35)31(27)20(4)5/h9-16,18-20H,7-8,17H2,1-6H3/b28-18+/t27-/m0/s1
InChIKeyCLQSTHYMMCGOLA-JXXQQCOQSA-N
XLogP5.86
TPSA34.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.75
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-butyl-3-[(E)-(4-methoxyphenyl)methylideneamino]-1',3'-di(propan-2-yl)spiro[benzimidazole-2,5'-imidazolidine]-2',4'-dithione?
The IUPAC name of (2S)-1-butyl-3-[(E)-(4-methoxyphenyl)methylideneamino]-1',3'-di(propan-2-yl)spiro[benzimidazole-2,5'-imidazolidine]-2',4'-dithione (CID 139091867) is (2S)-1-butyl-3-[(E)-(4-methoxyphenyl)methylideneamino]-1',3'-di(propan-2-yl)spiro[benzimidazole-2,5'-imidazolidine]-2',4'-dithione.
What is the SMILES notation for (2S)-1-butyl-3-[(E)-(4-methoxyphenyl)methylideneamino]-1',3'-di(propan-2-yl)spiro[benzimidazole-2,5'-imidazolidine]-2',4'-dithione?
The canonical SMILES for (2S)-1-butyl-3-[(E)-(4-methoxyphenyl)methylideneamino]-1',3'-di(propan-2-yl)spiro[benzimidazole-2,5'-imidazolidine]-2',4'-dithione is CCCCN1c2ccccc2N(/N=C/c2ccc(OC)cc2)[C@@]12C(=S)N(C(C)C)C(=S)N2C(C)C.
What is the InChIKey of (2S)-1-butyl-3-[(E)-(4-methoxyphenyl)methylideneamino]-1',3'-di(propan-2-yl)spiro[benzimidazole-2,5'-imidazolidine]-2',4'-dithione?
The InChIKey is CLQSTHYMMCGOLA-JXXQQCOQSA-N. The full InChI is InChI=1S/C27H35N5OS2/c1-7-8-17-29-23-11-9-10-12-24(23)32(28-18-21-13-15-22(33-6)16-14-21)27(29)25(34)30(19(2)3)26(35)31(27)20(4)5/h9-16,18-20H,7-8,17H2,1-6H3/b28-18+/t27-/m0/s1.
What are the key properties of (2S)-1-butyl-3-[(E)-(4-methoxyphenyl)methylideneamino]-1',3'-di(propan-2-yl)spiro[benzimidazole-2,5'-imidazolidine]-2',4'-dithione?
(2S)-1-butyl-3-[(E)-(4-methoxyphenyl)methylideneamino]-1',3'-di(propan-2-yl)spiro[benzimidazole-2,5'-imidazolidine]-2',4'-dithione has a molecular weight of 509.75 g/mol, XLogP of 5.86, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-butyl-3-[(E)-(4-methoxyphenyl)methylideneamino]-1',3'-di(propan-2-yl)spiro[benzimidazole-2,5'-imidazolidine]-2',4'-dithione is sourced from PubChem (CID 139091867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).